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(2S,2'R,3'S,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one

PubChem CID: 100885566

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Topological Polar Surface Area 166.0
Hydrogen Bond Donor Count 6.0
Heavy Atom Count 40.0
Isotope Atom Count 0.0
Molecular Complexity 947.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name (2S,2'R,3'S,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
Prediction Hob 0.0
Xlogp 4.0
Molecular Formula C30H22O10
Prediction Swissadme 0.0
Inchi Key BYBKYSAHKVMKNH-UDJVMPNMSA-N
Fcsp3 0.1666666666666666
Logs -4.295
Rotatable Bond Count 2.0
Logd 3.159
Compound Name (2S,2'R,3'S,8'S)-3',4,5',6-tetrahydroxy-2',8'-bis(4-hydroxyphenyl)spiro[1-benzofuran-2,9'-2,3,4,8-tetrahydrofuro[2,3-h]chromene]-3-one
Prediction Hob Swissadme 0.0
Exact Mass 542.121
Formal Charge 0.0
Monoisotopic Mass 542.121
Hydrogen Bond Acceptor Count 10.0
Molecular Weight 542.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 4.0
Total Bond Stereocenter Count 0.0
Esol -6.0102752000000015
Inchi InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)26-21(36)11-18-19(34)12-23-25(27(18)39-26)30(29(38-23)14-3-7-16(32)8-4-14)28(37)24-20(35)9-17(33)10-22(24)40-30/h1-10,12,21,26,29,31-36H,11H2/t21-,26+,29-,30+/m0/s1
Smiles C1[C@@H]([C@H](OC2=C1C(=CC3=C2[C@]4([C@@H](O3)C5=CC=C(C=C5)O)C(=O)C6=C(C=C(C=C6O4)O)O)O)C7=CC=C(C=C7)O)O
Nring 7.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Acer Caudatifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Aconitum Heterophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Baccharis Macraei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Chrysanthemum Leptophyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Cynoglossum Formosanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Eugenia Sandwicensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Lindera Glauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Marshallia Graminifolia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Mikania Goyazensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Oxytropis Ochrocephala (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Rumohra Adiantiformis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Salacia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Serratula Strangulata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Solanum Aculeatissimum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Vernonia Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients
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